Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0092 | -0.0054 | -0.0054 | -0.0039 | 0.0153 | 0.0100 | 0.0060 | 0.0159 | 0.0054 | 0.0133 | 0.0168 | |
MP3=FULL | -0.0182 | -0.0662 | |||||||||||
B2PLYP=FULL | 0.0032 | ||||||||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0802 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0061 | |||||||||||
CCSD(T)=FULL | -0.0001 | 0.0068 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | aug-cc-pVTZ |